[gmx-users] differential update for BD

[Anton Feenstra]

James A. Dix wrote:

>   I am running a Brownian dynamics simulation of two spheres that differ 
> greatly in size. Is there an easy way in GROMACS to update the 
> coordinates of the larger molecule much less frequently than the 
> coordinates of the smaller molecule?

Would that gain you much in performance? Neighbor searching and distance
calculation are the most costly factors in MD (or BD), which you won't
reduce with differential update...


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
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|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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